# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 05:28:44 2022
#   Inital geometry file: a 49 line input string
#   Ligand name: cyclobutane-1,1-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1(CCC1)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 ZPS  ZPS  "cyclobutane-1,1-dicarboxylic acid"  ligand  16  10  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZPS
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 ZPS  C01  C  C    0  -0.459  11.2626  50.4239  49.9512
 ZPS  C02  C  C    0  -0.421  12.4562  49.4540  49.8847
 ZPS  C03  C  C    0  -0.249  12.0214  49.0781  48.4549
 ZPS  C04  C  C    0  -0.424  10.6263  49.6527  48.7793
 ZPS  C05  C  C    0   0.378  12.1284  47.5930  48.0790
 ZPS  C08  C  C    0   0.398  12.7431  49.8868  47.3462
 ZPS  O06  O  OC  -1  -0.619  13.2119  47.0355  48.3594
 ZPS  O07  O  O    0  -0.609  11.1476  47.0625  47.5181
 ZPS  O09  O  OC  -1  -0.602  13.9079  50.2744  47.5686
 ZPS  O10  O  O    0  -0.615  12.0999  50.0621  46.2897
 ZPS  H1   H  H    0   0.209  11.5489  51.4373  49.6626
 ZPS  H2   H  H    0   0.208  10.7030  50.4807  50.8866
 ZPS  H3   H  H    0   0.199  12.3279  48.6219  50.5815
 ZPS  H4   H  H    0   0.202  13.4575  49.8625  50.0195
 ZPS  H5   H  H    0   0.202  10.1205  50.2300  48.0043
 ZPS  H6   H  H    0   0.201   9.9398  48.8808  49.1330

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 ZPS  O10  C08  deloc   1.249  0.020  1.249
 ZPS  C08  O09  deloc   1.248  0.020  1.248
 ZPS  C08  C03  single  1.551  0.020  1.551
 ZPS  O07  C05  deloc   1.248  0.020  1.248
 ZPS  C05  O06  deloc   1.250  0.020  1.250
 ZPS  C05  C03  single  1.536  0.020  1.536
 ZPS  C03  C04  single  1.543  0.020  1.543
 ZPS  C03  C02  single  1.541  0.020  1.541
 ZPS  C04  C01  single  1.540  0.020  1.540
 ZPS  C02  C01  single  1.539  0.020  1.539
 ZPS  C01  H1   single  0.970  0.020  1.090
 ZPS  C01  H2   single  0.970  0.020  1.090
 ZPS  C02  H3   single  0.970  0.020  1.090
 ZPS  C02  H4   single  0.970  0.020  1.090
 ZPS  C04  H5   single  0.970  0.020  1.090
 ZPS  C04  H6   single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 ZPS  H2   C01  H1   108.21  3.000
 ZPS  H2   C01  C04  117.79  3.000
 ZPS  H1   C01  C04  111.83  3.000
 ZPS  H2   C01  C02  117.86  3.000
 ZPS  H1   C01  C02  111.71  3.000
 ZPS  C04  C01  C02   88.40  3.000
 ZPS  H4   C02  H3   108.32  3.000
 ZPS  H4   C02  C03  117.74  3.000
 ZPS  H3   C02  C03  111.88  3.000
 ZPS  H4   C02  C01  118.10  3.000
 ZPS  H3   C02  C01  111.17  3.000
 ZPS  C03  C02  C01   88.57  3.000
 ZPS  C08  C03  C05  107.27  3.000
 ZPS  C05  C03  C04  118.32  3.000
 ZPS  C08  C03  C04  112.14  3.000
 ZPS  C04  C03  C02   88.24  3.000
 ZPS  C05  C03  C02  116.32  3.000
 ZPS  C08  C03  C02  113.89  3.000
 ZPS  H6   C04  H5   108.22  3.000
 ZPS  H6   C04  C03  111.92  3.000
 ZPS  H5   C04  C03  117.84  3.000
 ZPS  H6   C04  C01  111.54  3.000
 ZPS  H5   C04  C01  117.85  3.000
 ZPS  C03  C04  C01   88.45  3.000
 ZPS  O07  C05  O06  126.31  3.000
 ZPS  O06  C05  C03  115.89  3.000
 ZPS  O07  C05  C03  117.79  3.000
 ZPS  O10  C08  O09  126.01  3.000
 ZPS  O09  C08  C03  117.98  3.000
 ZPS  O10  C08  C03  115.99  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 ZPS  Var_01  C02  C03  C04  C01    18.89  30.0  1
 ZPS  Var_02  C08  C03  C04  C01   -96.26  30.0  1
 ZPS  Var_03  C05  C03  C04  C01   138.05  30.0  1
 ZPS  Var_04  C08  C03  C02  C01    94.60  30.0  1
 ZPS  Var_05  C05  C03  C02  C01  -139.85  30.0  1
 ZPS  Var_06  H5   C04  C03  C02   139.83  30.0  1
 ZPS  Var_07  H6   C04  C03  C02   -93.76  30.0  1
 ZPS  Var_08  H5   C04  C01  C02  -139.84  30.0  1
 ZPS  Var_09  H6   C04  C01  C02    94.10  30.0  1
 ZPS  Var_10  H1   C01  C04  C03    93.90  30.0  1
 ZPS  Var_11  H2   C01  C04  C03  -139.82  30.0  1
 ZPS  Var_12  H1   C01  C02  C03   -93.98  30.0  1
 ZPS  Var_13  H2   C01  C02  C03   139.79  30.0  1
 ZPS  Var_14  H3   C02  C03  C04    93.39  30.0  1
 ZPS  Var_15  H4   C02  C03  C04  -140.17  30.0  1
 ZPS  Var_16  H3   C02  C01  C04   -94.03  30.0  1
 ZPS  Var_17  H4   C02  C01  C04   139.89  30.0  1
 ZPS  Var_18  O10  C08  C03  C02  -150.92  30.0  2
 ZPS  Var_19  O09  C08  C03  C02    30.66  30.0  2
 ZPS  Var_20  O07  C05  C03  C02   132.49  30.0  2
 ZPS  Var_21  O06  C05  C03  C02   -48.21  30.0  2
 ZPS  Var_22  O10  C08  C03  C04   -52.65  30.0  2
 ZPS  Var_23  O09  C08  C03  C04   128.93  30.0  2
 ZPS  Var_24  O07  C05  C03  C04    29.34  30.0  2
 ZPS  Var_25  O06  C05  C03  C04  -151.37  30.0  2
 ZPS  Var_26  H5   C04  C03  C05  -101.01  30.0  1
 ZPS  Var_27  H6   C04  C03  C05    25.41  30.0  1
 ZPS  Var_28  H3   C02  C03  C05   -27.56  30.0  1
 ZPS  Var_29  H4   C02  C03  C05    98.88  30.0  1
 ZPS  Var_30  H5   C04  C03  C08    24.69  30.0  1
 ZPS  Var_31  H6   C04  C03  C08   151.10  30.0  1
 ZPS  Var_32  H3   C02  C03  C08  -153.11  30.0  1
 ZPS  Var_33  H4   C02  C03  C08   -26.67  30.0  1
 ZPS  Var_34  O10  C08  C03  C05    78.88  30.0  2
 ZPS  Var_35  O09  C08  C03  C05   -99.54  30.0  2
 ZPS  Var_36  O07  C05  C03  C08   -98.69  30.0  2
 ZPS  Var_37  O06  C05  C03  C08    80.61  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 ZPS  plan-1  C03  0.020
 ZPS  plan-1  C05  0.020
 ZPS  plan-1  O06  0.020
 ZPS  plan-1  O07  0.020
 ZPS  plan-2  C03  0.020
 ZPS  plan-2  C08  0.020
 ZPS  plan-2  O09  0.020
 ZPS  plan-2  O10  0.020

